Journal of Molecular Structure THEOCHEM, volume 388, pages 339-349
Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
Angela Wilson
1
,
Tanja van Mourik
1
,
Thom H Dunning
1
Publication type: Journal Article
Publication date: 1996-12-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
The family of correlation consistent polarized valence basis sets (cc-pVXZ) has been extended to include sextuple zeta sets (cc-pV6Z) for the atoms boron through neon. Potential energy functions have been calculated with these sets for the electronic ground states of N 2 and HF using a number of correlated wave functions: MP2, MP3, MP4, CCSD, CCSD(T) and CAS +1+2. Spectroscopic constants have been calculated for each level of theory and have been compared with experiment. Combining these results with those of prior studies, complete basis set limits have been estimated for E e , D e and r e . It is found that the cc-pV6Z basis sets yield dissociation energies that are within 0.6–0.8 kcal mol −1 (N 2 ) and 0.1 kcal mol −1 (HF) of the estimated CBS limits. Adding core-core and core-valence contributions to the CCSD(T) CBS limits yields D e 's that are within 0.1 kcal mol −1 of the experimental values.
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Wilson A., van Mourik T., Dunning T. H. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon // Journal of Molecular Structure THEOCHEM. 1996. Vol. 388. pp. 339-349.
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Wilson A., van Mourik T., Dunning T. H. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon // Journal of Molecular Structure THEOCHEM. 1996. Vol. 388. pp. 339-349.
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TY - JOUR
DO - 10.1016/S0166-1280(96)80048-0
UR - https://doi.org/10.1016/S0166-1280(96)80048-0
TI - Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
T2 - Journal of Molecular Structure THEOCHEM
AU - Wilson, Angela
AU - van Mourik, Tanja
AU - Dunning, Thom H
PY - 1996
DA - 1996/12/01
PB - Elsevier
SP - 339-349
VL - 388
SN - 0166-1280
ER -
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@article{1996_Wilson,
author = {Angela Wilson and Tanja van Mourik and Thom H Dunning},
title = {Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon},
journal = {Journal of Molecular Structure THEOCHEM},
year = {1996},
volume = {388},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/S0166-1280(96)80048-0},
pages = {339--349},
doi = {10.1016/S0166-1280(96)80048-0}
}
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ISSN
01661280
(Print)